P LATTICE,NONEQUIV.ATOMS 4 215 P-43m MODE OF CALC=RELA unit=bohr 10.358534 10.358534 10.358534 90.000000 90.000000 90.000000 ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 1.76 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 B NPT= 781 R0=.000100000 RMT= 1.45 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16686000 Y=0.16686000 Z=0.16686000 MULT= 4 ISPLIT= 4 -3: X=0.16686000 Y=0.83314000 Z=0.83314000 -3: X=0.83314000 Y=0.83314000 Z=0.16686000 -3: X=0.83314000 Y=0.16686000 Z=0.83314000 C NPT= 781 R0=.000100000 RMT= 1.05 Z: 6.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.28710000 Y=0.28710000 Z=0.28710000 MULT= 4 ISPLIT= 4 -4: X=0.28710000 Y=0.71290000 Z=0.71290000 -4: X=0.71290000 Y=0.71290000 Z=0.28710000 -4: X=0.71290000 Y=0.28710000 Z=0.71290000 N NPT= 781 R0=.000100000 RMT= 1.10 Z: 7.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503